Vol. 13, no.2, 2021


The Mixed Hydrogen Bonds Network in a Liquid System Ethylene Glycol-Monoethanolamine

Nikolay K. Balabaev

Keldysh Institute of Applied Mathematics of RAS, https://keldysh.ru/
Moscow 125047, Russian Federation
E-mail: balabaevnk@gmail.com
Galina M. Agayan
Lomonosov Moscow State University, http://www.chem.msu.ru/
Moscow 119991, Russian Federation
E-mail: agagal@rambler.ru
Margarita N. Rodnikova, Irina A. Solonina
Kurnakov Institute of General and Inorganic Chemistry of RAS, http://www.igic.ras.ru/
Moscow 119991, Russian Federation
E-mail: rodnikova@igic.ras.ru, solonina@igic.ras.ru

Received 23 April, 2021, peer-reviewed 30 April, 2021, accepted 10 May, 2021

Abstract: The mixed network of hydrogen bonds in the ethylene glycol (EG) - monoethanolamine (MEA) system is described by molecular dynamics (MD) methods, graph theory, and Delaunay simplexes at 300 K in the entire concentration range. It is shown that at low MEA concentrations, all molecules in the system are linked into a spatial network of H-bonds; at high MEA concentrations, this number is 96%. Detailed characteristics of the networks are given. The resulting picture is expanded by studying the system using the Delaunay simplex method. The calculations are compared for different charges on the atoms of the MEA molecule.

Keywords: hydrogen bonds, spatial networks, ethylene glycol, monoethanolamine, molecular dynamics, Delaunay simplexes

UDC 541.65:541.571

RENSIT, 2021, 13(2):157-168. DOI: 10.17725/rensit.2021.13.157.

Full-text electronic version of this article - web site http://en.rensit.ru/vypuski/article/386/13(2)157-168e.pdf